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CID 39445347

PubChem CID
39445347
Structure
CID 39445347_small.png
Molecular Formula
Status
Non-live
Molecular Weight
310.2 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39445347.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-chloro-N-[(2-chlorophenyl)methyl]-2-methylanilino]ethylazanium

2.1.2 InChI

InChI=1S/C16H18Cl2N2/c1-12-10-14(17)6-7-16(12)20(9-8-19)11-13-4-2-3-5-15(13)18/h2-7,10H,8-9,11,19H2,1H3/p+1

2.1.3 InChIKey

QLLJNEOQLNMXLQ-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(C=CC(=C1)Cl)N(CC[NH3+])CC2=CC=CC=C2Cl

2.2 Molecular Formula

C16H19Cl2N2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
310.2 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
309.0925290 g/mol
Property Name
Monoisotopic Mass
Property Value
309.0925290 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
288
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS